CID 54718231

Chembl371387

Structural Information

Molecular Formula
C25H22O4S
SMILES
CC1=CC=CC=C1SC2=C(CC(OC2=O)(COC3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C25H22O4S/c1-18-10-8-9-15-22(18)30-23-21(26)16-25(29-24(23)27,19-11-4-2-5-12-19)17-28-20-13-6-3-7-14-20/h2-15,26H,16-17H2,1H3
InChIKey
BBTXXTDRMRDENE-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.12387 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13115 200.5
[M+Na]+ 441.11309 207.2
[M-H]- 417.11659 212.2
[M+NH4]+ 436.15769 210.4
[M+K]+ 457.08703 202.3
[M+H-H2O]+ 401.12113 190.2
[M+HCOO]- 463.12207 214.7
[M+CH3COO]- 477.13772 209.6
[M+Na-2H]- 439.09854 202.1
[M]+ 418.12332 202.8
[M]- 418.12442 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.